doi ： 10. 3969/j. issn. 1671 -7775.2020.05.012A1F-M0CVD 生长中气相寄生反应路径 开放科学(资源服务)标识码(OSIE ):
仲婷婷，左然
(江苏大学能源与动力工程学院，江苏镇江212013)
摘要：利用量子化学的密度泛函理论，研究用于制备紫外光电器件的A1F 薄膜在M0CVD 生长中 的气相寄生反应，计算与气相纳米粒子相关的3种主要多聚物+ DMAINHJ 2, + MMA1FH ] 2, + MMAFH ]3与NH 的反应路径.通过对比不同温度下反应前后的吉布斯自由能差'G 以及过渡态 的活化自由能'G *，判断反应发生的方向和概率.结果表明：+ DMANH 2]2存在2条竞争路径，当 T <749 K 时，反应走+ DMANH 2 ] 2与NH 3的双分子反应路径，产物为+ At " NH 2) 3 ] 2 ；当T o 749 K 时，反应趋向于活化自由能更低的、脱去CH 4生成+ mmainh ] 2的分子内反应路径.[mmainh ] 2, + MMAINH ]3与NH 3极易发生双分子反应，脱去CH 4，生成更稳定的气相产物+ A1NHNH 2 ]2和 + A1NHNH 2 ] 3 - At " NH 2) 3 ] 2，+ A1NHNH 2 ] 2，+ A1NHNH 2 ] 3很可能是 A1N-MOCVD 气相寄生反应的末 端粒子，也是A1N 生长表面反应和纳米粒子的重要前体.
关键词：AIN ； MOCVD ；密度泛函理论"DFT )；低聚物；寄生反应中图分类号：TN304 文献标志码：
A 文章编号：1671 -7775(2020)05 -0569 -06引文格式：仲婷婷，左然.A1N-MOCVD 生长中气相寄生反应路径％ J ].江苏大学学报(自然科学版)，2020,41(5):569 -574.
Gas-phase parasitic reaction pathways in A1N-MOCVD growth
6,ONG T&gAng , 6U0 ；/n
(School of Energy and Power EngineeTne , Jiangsu Univemity , Zhenjiang , Jiangsu 212013 , China )
AbstraC : The dpsity functional theog ( DFT ) of quantum chemistg was used to study the gas-phase paeasiiiceeaciinsin AeN-MOCVD ge&wih oeUV &pieeeie&nicdeeices.Theeeaciin paihways&oiheee oligomers of [ DMAINH ] 2 , [ MMAINH & 2 and [ MMAINH & 3 with NH 3 were investigated , which were mlated with gaseous nano-paiicle generation. By compaing the Gibbs free ppgy diOemnco of 'G and transition state biTer of 'G* , the direction and pmbabiUty of the related reactions were detemnined. The results show that there are two competition pathways for [ DMAINH 2 & 2- When T is less than 749 K , the reaction path is dominated by bimolecular reaction with [ Al ( NH 2 ) 3 & 2 as the product. When T is more than 749 K , F is dominated by intramolecular reaction with [ MMAINH & 2 as the product , sin
ce the mactions always take the path with lower ppgy biTer. The other two oligomers of [ MMAINH & 2 and
[MMAINH & 3 both tend to the bimolecular reaction with NH 3 to fomi the more stable gas products of
陈小蒙[AINHNH 2 & 2 and [ AINHNH 2 & 3 with CH 4 elimination. The [ Al ( N\ ) 3 & 2 , [ AINHNH & 2 and
[AINHNH 2 & 3 are probably the end gas precursors for suTace reactions and for nanopaiicle generation in AeN-MOCVDpToce s .
Key woris : AIN ; MOCVD ； density functional theog ( DFT ) ； oligomers ; parasitic reaction 收稿日期：2019 -05 -05
基金项目： 国家自然科学基金资助项目(61474058)
作者简介：仲婷婷(1993—)，女，江苏南通人，硕士研究生(a h 747@163-cm )，主要从事A1N 薄膜生长路径研究-
小黑眼iview
左 然(1955—)，男，湖南长沙人，教授(muoIuji-du.c )，主要从事III 族氮化物半导体生长的传热传质和化学反应模拟研究
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